(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid

C16H17ClN2O5 — CID 42646320

IUPAC(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccccc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C16H16N2O.ClHO4/c1-12-7-8-18-11-14(10-17-15(18)9-12)16(19)13-5-3-2-4-6-13;2-1(3,4)5/h2-9,14H,10-11H2,1H3;(H,2,3,4,5)
InChIKeyZJBALPNGQOVDKB-UHFFFAOYSA-N
MW352.77 g/mol
LogP-1.45
Rot. Bonds2

About (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid

(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid (PubChem CID 42646320) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid.

Molecular Properties

Compound Name(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid
PubChem CID42646320
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccccc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C16H16N2O.ClHO4/c1-12-7-8-18-11-14(10-17-15(18)9-12)16(19)13-5-3-2-4-6-13;2-1(3,4)5/h2-9,14H,10-11H2,1H3;(H,2,3,4,5)
InChIKeyZJBALPNGQOVDKB-UHFFFAOYSA-N
XLogP-1.45
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid?
The IUPAC name of (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid (CID 42646320) is (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid.
What is the SMILES notation for (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid?
The canonical SMILES for (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid is CC1=CC2=NCC(C(=O)c3ccccc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid?
The InChIKey is ZJBALPNGQOVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O.ClHO4/c1-12-7-8-18-11-14(10-17-15(18)9-12)16(19)13-5-3-2-4-6-13;2-1(3,4)5/h2-9,14H,10-11H2,1H3;(H,2,3,4,5).
What are the key properties of (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid?
(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid has a molecular weight of 352.77 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid is sourced from PubChem (CID 42646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).